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COMGENEX-ZINC06835040

 MMsINC code: MMs01213944
Type: Neutral
Formula: C21H35N3O6
SMILES:   O(C(=O)CCC(=O)N(CCCOC)CC(=O)N(Cc1n(ccc1)C)CCOC)CC
InChI:   InChI=1/C21H35N3O6/c1-5-30-21(27)10-9-19(25)23(12-7-14-28-3)17-20(26)24(13-15-29-4)16-18-8-6-11-22(18)2/h6,8,11H,5,7,9-10,12-17H2,1-4H3

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Potential Energy
Epot(MMFF94)=73.7427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.526 g/mol  logS: -0.96802  SlogP: 1.8341  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127708  Sterimol/B1: 3.39332  Sterimol/B2: 3.93385  Sterimol/B3: 5.38231
  Sterimol/B4: 10.8677  Sterimol/L: 18.6113 
 
 Surface and Volume Properties
  Accessible surface: 779.306  Positive charged surface: 618.162  Negative charged surface: 161.144  Volume: 426.75
  Hydrophobic surface: 637.666  Hydrophilic surface: 141.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.